1030
  -OEChem-11140712462D

 13 12  0     1  0  0  0  0  0999 V2000
    2.5369    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
1030

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
20.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAAAQAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
propane-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
propane-1,2-diol

> <PUBCHEM_IUPAC_NAME>
propane-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propane-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
propane-1,2-diol

> <PUBCHEM_NIST_INCHI>
InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3

> <PUBCHEM_CACTVS_XLOGP>
-0.7

> <PUBCHEM_EXACT_MASS>
76.05243

> <PUBCHEM_MOLECULAR_FORMULA>
C3H8O2

> <PUBCHEM_MOLECULAR_WEIGHT>
76.09442

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CO)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
76.05243

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_SUBSTANCE_ID>
841620

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
BIND

> <PUBCHEM_EXT_DATASOURCE_REGID>
1273

> <PUBCHEM_SUBSTANCE_SYNONYM>
(+-)-1,2-Propanediol
(+-)-Propylene glycol
(RS)-1,2-Propanediol
1,2-(RS)-Propanediol
1,2-Dihydroxypropane
1,2-Propanediol (8CI,9CI)
1,2-Propylene glycol
1,2-propane-diol
1000PG
2,3-Propanediol
2-Hydroxypropanol
57-55-6
AI3-01898
CCRIS 5929
Caswell No. 713
DL-1,2-Propanediol
Dowfrost
EPA Pesticide Chemical Code 068603
FEMA No. 2940
HSDB 174
Isopropylene glycol
L-1,2-propanediol
Methylethyl glycol
Methylethylene glycol
Monopropylene glycol
PG 12
Propane-1,2-diol
Propylene Glycol USP
Propylene glycol
Sentry Propylene Glycol
Sirlene
Solar Winter Ban
Solargard P
Trimethyl glycol
Ucar 35
alpha-Propylene glycol
alpha-Propyleneglycol
dl-Propylene glycol
methyl glycol
propanediol

> <PUBCHEM_GENERIC_REGISTRY_NAME>
57-55-6

> <PUBCHEM_XREF_EXT_ID>
1273

> <PUBCHEM_PUBMED_ID>
12923081

> <PUBCHEM_EXT_DATASOURCE_URL>
http://bind.ca

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.bind.ca/Action?pg=3001&butval=search&identifier=smallmoleculeid&searchterm=1273

> <PUBCHEM_CID_ASSOCIATIONS>
1030  1

> <PUBCHEM_BONDANNOTATIONS>
3  1  3

$$$$